8-methoxy-2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 709981
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2nc3c(OC)cccc3cc2)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O/c1-29-24-10-4-8-20-11-12-22(26-25(20)24)17-27-14-5-9-23(18-27)28-15-13-19-6-2-3-7-21(19)16-28/h2-4,6-8,10-12,23H,5,9,13-18H2,1H3
• InChIKey: BBNGFUVWNOERJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2104398
• LogD (pH = 7.4): 3.318003
• Log P: 4.2446685
• 摩尔折射率: 117.6155 cm^3
• 极化性: 47.242184 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.08
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3